ChemSpider 2D Image | 2-(2-{2-Chloro-3-[2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl}vinyl)-1,3,3-trimethyl-3H-indolium | C32H36ClN2

2-(2-{2-Chloro-3-[2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl}vinyl)-1,3,3-trimethyl-3H-indolium

  • Molecular FormulaC32H36ClN2
  • Average mass484.094 Da
  • Monoisotopic mass483.256165 Da
  • ChemSpider ID570803

  • Charge - Charge

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-(2-{2-Chlor-3-[2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-yliden)ethyliden]-1-cyclohexen-1-yl}vinyl)-1,3,3-trimethyl-3H-indolium [German] [ACD/IUPAC Name]
2-(2-{2-Chloro-3-[2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl}vinyl)-1,3,3-trimethyl-3H-indolium [ACD/IUPAC Name]
2-(2-{2-Chloro-3-[2-(1,3,3-triméthyl-1,3-dihydro-2H-indol-2-ylidène)éthylidène]-1-cyclohexén-1-yl}vinyl)-1,3,3-triméthyl-3H-indolium [French] [ACD/IUPAC Name]
3H-Indolium, 2-[2-[2-chloro-3-[2-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-1,3,3-trimethyl- [ACD/Index Name]
439859-04-8 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IR-786 [DBID]
ZINC03845432 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 6 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  700.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-016  (Modified Grain method)
    Subcooled liquid VP: 1.6E-013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.007276
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3993e-007 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.980E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  -10.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1674
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2771  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4538  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5337
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2546
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.13E-011 Pa (1.6E-013 mm Hg)
  Log Koa (Koawin est  ): 16.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E+005 
       Octanol/air (Koa) model:  6.97E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.2241 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 164.6841 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.811 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.779 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.156318 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     5.243818 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     5.334 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     5.245 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.777E+008
      Log Koc:  8.444 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  8.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.602E+009  hours   (6.676E+007 days)
    Half-Life from Model Lake : 1.748E+010  hours   (7.283E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.25  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00626         1.24         1000       
   Water     1.63            4.32e+003    1000       
   Soil      48.7            8.64e+003    1000       
   Sediment  49.7            3.89e+004    0          
     Persistence Time: 8.91e+003 hr

Click to predict properties on the Chemicalize site


Advertisement